GENERAL INFO
| Title: | thiophanate-methyl_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396617 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H14N4O4S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.659552 |
| S2 | C18 | 1.658890 |
| O3 | C21 | 1.432318 |
| O3 | C19 | 1.315763 |
| O4 | C20 | 1.316085 |
| O4 | C22 | 1.432660 |
| O5 | C19 | 1.213534 |
| O6 | C20 | 1.213396 |
| N7 | H25 | 1.017710 |
| N7 | C11 | 1.413190 |
| N7 | C17 | 1.335576 |
| N8 | C12 | 1.413988 |
| N8 | H26 | 1.017715 |
| N8 | C18 | 1.335596 |
| N9 | C19 | 1.374026 |
| N9 | H29 | 1.012138 |
| N9 | C17 | 1.380334 |
| N10 | C20 | 1.373893 |
| N10 | H30 | 1.011984 |
| N10 | C18 | 1.380419 |
| C11 | C13 | 1.386238 |
| C11 | C12 | 1.394034 |
| C12 | C14 | 1.385992 |
| C13 | C15 | 1.385836 |
| C13 | H23 | 1.081088 |
| C14 | H24 | 1.081250 |
| C14 | C16 | 1.385727 |
| C15 | H27 | 1.081652 |
| C15 | C16 | 1.389378 |
| C16 | H28 | 1.081643 |
| C21 | H32 | 1.089129 |
| C21 | H31 | 1.089003 |
| C21 | H33 | 1.085496 |
| C22 | H34 | 1.085380 |
| C22 | H36 | 1.089263 |
| C22 | H35 | 1.088832 |
Solvation input
| CPCM Dielectric | -0.04557738Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1782.21226951 | Eh |
| Nuclear Repulsion | 2213.76316098 | Eh |
| Electronic Energy | -3995.97543049 | Eh |
| One Electron Energy | -6848.30472305 | Eh |
| Two Electron Energy | 2852.32929255 | Eh |
| Potential Energy | -3559.07715014 | Eh |
| Kinetic Energy | 1776.86488064 | Eh |
| Virial Ratio | 2.00300945 | |
| Dispersion correction | -0.021635397 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.17295 | 0.12068 | -0.05227 |
| y | 10.92833 | -7.58307 | 3.34526 |
| z | -0.06768 | 0.05404 | -0.01364 |
| μ [Debye] | 8.50408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21226951 | Eh |
| Final Single Point Energy | -1782.23390491 | |
| CPCM Dielectric | -0.04557738 | Eh |
| Nuclear Repulsion | 2213.76316098 | Eh |
| Dispersion correction | -0.021635397 | Eh |
Report data
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